Back to Search
Cinnamyl Cinnamate
CAS: 122-69-0 | C18H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122-69-0
Molecular Formula:
C18H16O2
Molecular Mass:
264.32 g/mol
Names and Synonyms:
Cinnamyl Cinnamate
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propen-1-yl ester
Cinnamic acid, cinnamyl ester
Styracin
2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester
Cinnamyl alcohol, cinnamate
Cinnamyl cinnamate
Phenylallyl cinnamate
NSC 46161
Identifiers:
SMILES:
O=C(C=Cc1ccccc1)OCC=Cc1ccccc1
InChI:
InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2
Key Properties
Boiling Point
370 °C
CAS Common Chemistry
Melting Point
44 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.324 g/mol | RDKit | |
| 264.115029752 g/mol | RDKit | |
| Boiling Point | 370 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=CC=1C=CC=CC1)C=CC=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O2/c19-18(14-13-17-10-5-2-6-11-17)20-15-7-12-16-8-3-1-4-9-16/h1-14H,15H2 | CAS Common Chemistry |
| InChI Key | InChIKey=NQBWNECTZUOWID-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44 °C | CAS Common Chemistry |
| Name | Cinnamyl cinnamate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.956400000000003 | RDKit |
| Molar Refractivity | 81.91100000000004 | RDKit |
